CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4489 (1783)

Formula C₆H₁₀S

MW 114.21

InChIKey UBJVUCKUDDKUJF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.0916

PSA 25.3

MR 37.599

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.40084

PM7_Total_Energy_ev -1047.65564

PM7_Electronic_Energy_ev -4496.78376

PM7_Dipole_Debye 1.78576

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.537

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 171.77

PM7_COSMO_Volue_cubic_ang 162.98

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 8.537

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.2245

PM7_Electronigativity_ev 4.2245

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.0691478550724636

OPENEYE_Name 3-allylsulfanylprop-1-ene

SMILES C=CCSCC=C

Canonical_SMILES C=CCSCC=C

InChI 1/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

InChI_3D 1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:17nCCCCCCSHHHHHHHHHH/rB:;d1;d2;s3;s4;s5s6;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;4.25,3.8971,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;

Duplicates ChEBI4489

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4489.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4489.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4489.sdf

Formula	C₆H₁₀S
MW	114.21
InChIKey	UBJVUCKUDDKUJF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.0916
PSA	25.3
MR	37.599
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.40084
PM7_Total_Energy_ev	-1047.65564
PM7_Electronic_Energy_ev	-4496.78376
PM7_Dipole_Debye	1.78576
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.537
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	171.77
PM7_COSMO_Volue_cubic_ang	162.98
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	8.537
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.2245
PM7_Electronigativity_ev	4.2245
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.0691478550724636
OPENEYE_Name	3-allylsulfanylprop-1-ene
SMILES	C=CCSCC=C
Canonical_SMILES	C=CCSCC=C
InChI	1/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
InChI_3D	1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(5,6)/rA:17nCCCCCCSHHHHHHHHHH/rB:;d1;d2;s3;s4;s5s6;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;4.25,3.8971,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;
Duplicates	ChEBI4489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4489.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4489.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4489.sdf